Synthesis, Physico-Chemical investigations of Co(II), Ni(II) and Cu(II) complexes and their in vitro microbial, cytotoxic, DNA cleavage studies

Transition metal precursor impact on thiocyanate complexes crystallization: Isomorphous cobalt and nickel properties

“…Recently synthesized transition metal complexes have been used for the study of biological activities such as antibacterial, antifungal, toxicity [6][7][8][9]. The d9 configuration of the Co(II) and Ni(II) cations favor either square planar, square-pyramidal or square-bipyramidal geometries.…”

In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes

“…With these values theoretical densities were computed and found to be 0.8239, 0.2265, 0.65 and 0.52 g/cc for the respective compounds. The comparison of experimental and theoretical density values shows good agreement within the limits of experimental error [ 79 , 80 ].…”

“…This methodology is convenient when thinking of quantitative qualities related with Conceptual DFT descriptors [ 89 , 90 ]. The definitions for the global reactivity descriptors are [ 34 , 35 , 36 , 37 , 79 , 80 ]: Electronegativity as χ ≈ 1 ( E L + E H ), Global Hardness as η ≈ ( E L − E H ), Electrophilicity as ω ≈ ( E L + E H ) 2 / 4( E L − E H ), Electrodonating Power as ω − ≈ (3 E H + E L ) 2 / 16 η , Electroaccepting Power as ω + ≈ ( E H + 3 E L ) 2 / 16 η and Net Electrophilicity as ∆ ω ± = ω + − ( −ω − ) = ω + + ω − . These global reactivity descriptors that arise from Conceptual DFT [ 79 , 80 ], has been complemented by a Nucleophilicity Index N [ 81 , 82 , 83 , 84 , 85 ] that takes into account the value of the HOMO energy obtained by means of the KS scheme using an arbitrary shift of the origin with tetracyanoethylene (TCE) as a reference.…”